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N-benzyl-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

ChemBase ID: 410373
Molecular Formular: C22H27N3O3
Molecular Mass: 381.46808
Monoisotopic Mass: 381.20524174
SMILES and InChIs

SMILES:
N1(C(C(=O)NCC1)CC(=O)NCc1ccccc1)Cc1ccc(cc1)OCC
Canonical SMILES:
CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1ccccc1
InChI:
InChI=1S/C22H27N3O3/c1-2-28-19-10-8-18(9-11-19)16-25-13-12-23-22(27)20(25)14-21(26)24-15-17-6-4-3-5-7-17/h3-11,20H,2,12-16H2,1H3,(H,23,27)(H,24,26)
InChIKey:
DHTLLBZVHCRJHZ-UHFFFAOYSA-N

Cite this record

CBID:410373 http://www.chembase.cn/molecule-410373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-benzyl-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
IUPAC Traditional name
N-benzyl-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
Synonyms
N-benzyl-2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 24389726 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.936588  H Acceptors
H Donor LogD (pH = 5.5) 1.1056677 
LogD (pH = 7.4) 1.8770171  Log P 1.90513 
Molar Refractivity 108.5078 cm3 Polarizability 42.222366 Å3
Polar Surface Area 70.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.27  LOG S -2.13 
Polar Surface Area 70.67 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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